3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride

C13H18ClN3O — CID 120833726

IUPAC3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride
SMILESCc1ccc(-c2noc(C(C)C(C)N)n2)cc1.Cl
InChIInChI=1S/C13H17N3O.ClH/c1-8-4-6-11(7-5-8)12-15-13(17-16-12)9(2)10(3)14;/h4-7,9-10H,14H2,1-3H3;1H
InChIKeyITFNGRAZTWLDHF-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.92
Rot. Bonds3

About 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride

3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride (PubChem CID 120833726) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride.

Molecular Properties

Compound Name3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride
PubChem CID120833726
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride
SMILESCc1ccc(-c2noc(C(C)C(C)N)n2)cc1.Cl
InChIInChI=1S/C13H17N3O.ClH/c1-8-4-6-11(7-5-8)12-15-13(17-16-12)9(2)10(3)14;/h4-7,9-10H,14H2,1-3H3;1H
InChIKeyITFNGRAZTWLDHF-UHFFFAOYSA-N
XLogP2.92
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-amine;hydrochloride
CID 120835072
3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 106847414
3-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)butan-2-amine
CID 63351950
methyl 4-[5-(3-aminobutan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate
CID 120841371
3-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 114329314
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63346487
5-[1-(4-methylphenoxy)ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 17383688
3-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 106789680
(1R)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 29052317
2-methyl-1-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 43625121
(1S)-1-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine;hydrochloride
CID 119999979
3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 120835627

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride?
The IUPAC name of 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride (CID 120833726) is 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride.
What is the SMILES notation for 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride?
The canonical SMILES for 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride is Cc1ccc(-c2noc(C(C)C(C)N)n2)cc1.Cl.
What is the InChIKey of 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride?
The InChIKey is ITFNGRAZTWLDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O.ClH/c1-8-4-6-11(7-5-8)12-15-13(17-16-12)9(2)10(3)14;/h4-7,9-10H,14H2,1-3H3;1H.
What are the key properties of 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride?
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride has a molecular weight of 267.76 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride is sourced from PubChem (CID 120833726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).